Commits · aa6b055ba488f3368b058a9d52ecc47c247b683e · tsoc / openmm

19 Jul, 2011 2 commits
- Fixed compilation error on Windows · aa6b055b
  Peter Eastman authored Jul 19, 2011
  
  aa6b055b
- Converted RPMD plugin to use a velocity verlet type integrator · 01da523c
  Peter Eastman authored Jul 19, 2011
  
  01da523c
18 Jul, 2011 3 commits
- Fixed race condition in parallel execution where positions could get overwritten with forces · f794f818
  Peter Eastman authored Jul 18, 2011
  
  f794f818
- Updated manual for 3.1 · 6f24ee8a
  Peter Eastman authored Jul 18, 2011
  
  6f24ee8a
- Reduced number of force buffers on AMD · 952757a8
  Peter Eastman authored Jul 18, 2011
  
  952757a8
16 Jul, 2011 1 commit

Only use the atomic version of charge spreading on compute level 2.0 or later,... · 95b02c8e

Peter Eastman authored Jul 16, 2011

Only use the atomic version of charge spreading on compute level 2.0 or later, since it is slower than the other version on earlier GPUs.

95b02c8e

15 Jul, 2011 3 commits
- Fixed compilation error on Linux · 25881dc0
  Peter Eastman authored Jul 15, 2011
  
  25881dc0
- Upgraded to newer version of cl.hpp · eeb3e32c
  Peter Eastman authored Jul 15, 2011
  
  eeb3e32c
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
14 Jul, 2011 2 commits
- Minor mod for torsion-torsion · 98771719
  Mark Friedrichs authored Jul 14, 2011
  
  98771719
- maxTorqueBufferIndex was off by 1; affected small systems · b6790d94
  Mark Friedrichs authored Jul 14, 2011
  
  b6790d94
12 Jul, 2011 2 commits
- Removed CalcAmoebaForcesAndEnergyKernel and kClearBornSum · e7f2cc29
  Mark Friedrichs authored Jul 12, 2011
  
  e7f2cc29
- Adding back in CalcAmoebaForcesAndEnergyKernel · ec8774a0
  Mark Friedrichs authored Jul 12, 2011
  
  ec8774a0
08 Jul, 2011 5 commits
- Updated version number to 3.1 · 5705b8db
  Peter Eastman authored Jul 08, 2011
  
  5705b8db
- Fix for overwriting of CudaCalcForcesAndEnergyKernel w/ AmoebaCalcForcesAndEnergyKernel · e2f90027
  Mark Friedrichs authored Jul 08, 2011
  
  e2f90027
- Fix for corrupted files · 3dafb4c3
  Mark Friedrichs authored Jul 08, 2011
  
  3dafb4c3
- Update for getState() · bb42a5dd
  Mark Friedrichs authored Jul 08, 2011
  
  bb42a5dd
- Mods to allow CudaAmoeba units tests to run w/o setting plugin directory · aff7f7bd
  Mark Friedrichs authored Jul 08, 2011
  
  aff7f7bd
07 Jul, 2011 4 commits
- Switched back to always using the bundled cl.hpp, since the previous code... · f9d0115f
  Peter Eastman authored Jul 07, 2011
```
Switched back to always using the bundled cl.hpp, since the previous code didn't work on some OpenCL implementations
```
  f9d0115f
- Added lots of test cases for multi-GPU computation · aea33abb
  Peter Eastman authored Jul 07, 2011
  
  aea33abb
- Optimized CCMA · d98bd6b0
  Peter Eastman authored Jul 07, 2011
  
  d98bd6b0
- Fix for initialization of BornSum array · 0ab00340
  Mark Friedrichs authored Jul 07, 2011
  
  0ab00340
06 Jul, 2011 4 commits
- GBVIForce::BornRadiusScalingMethod -> BornRadiusScalingMethod · c2c1e51d
  Mark Friedrichs authored Jul 06, 2011
  
  c2c1e51d
- Mods for return of max Born radius · 3e7433c7
  Mark Friedrichs authored Jul 06, 2011
  
  3e7433c7
- Mods for GBVIForce interface methods to switching function for Born radii calculation · c73587b9
  Mark Friedrichs authored Jul 06, 2011
  
  c73587b9
- Fixed documentation for GBVIForce · 881d5570
  Mark Friedrichs authored Jul 06, 2011
  
  881d5570
05 Jul, 2011 3 commits
- Added missing include file · 4cd1446f
  Mark Friedrichs authored Jul 05, 2011
  
  4cd1446f
- Fixed error when using Nvidia GPU on Apple's OpenCL · ac6ab5b7
  Peter Eastman authored Jul 05, 2011
  
  ac6ab5b7
- Implemented faster version of charge spreading on GPUs that support 64 bit atomics · ec3ee586
  Peter Eastman authored Jul 05, 2011
  
  ec3ee586
01 Jul, 2011 1 commit

Removed amoebaGpu.psWorkUnit stream · 548efdfb

Mark Friedrichs authored Jul 01, 2011

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

548efdfb

29 Jun, 2011 1 commit
- Give a proper error message if the user tries to create a context with no particles · cd93e5e0
  Peter Eastman authored Jun 29, 2011
  
  cd93e5e0
28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
27 Jun, 2011 1 commit
- Added Integrator::stateChanged() · 44bfd168
  Peter Eastman authored Jun 27, 2011
  
  44bfd168
24 Jun, 2011 3 commits
- Added missing Born radii switching derivative · c1bdee13
  Mark Friedrichs authored Jun 24, 2011
  
  c1bdee13
- Added test for GBVIForce w/ Born radii switching · 643ea90e
  Mark Friedrichs authored Jun 24, 2011
  
  643ea90e
- Added Born radii switching for GBVI · 6c15e603
  Mark Friedrichs authored Jun 24, 2011
  
  6c15e603
17 Jun, 2011 4 commits
- Continuing reference implementation of RPMD · 47e03b07
  Peter Eastman authored Jun 17, 2011
  
  47e03b07
- Added the enforcePeriodicBox flag to the C and Fortran wrappers · 2b1b486c
  Peter Eastman authored Jun 17, 2011
  
  2b1b486c
- Added the enforcePeriodicBox flag to the Python wrapper · 9f700f0d
  Peter Eastman authored Jun 17, 2011
  
  9f700f0d
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae